Bnd gap opening and enhanced optical performance are observed in the graphene/stanene heterobilayer.

The gas-adsorption behaviors of the pristine antimonene are investigated by first principles calculations to exploit its potential for high-performance gas sensing. The results show that the atmospheric gas molecules (N ₂ , CO ₂ , O ₂ , and H ₂ O) presented ubiquitously in the sensing environments weakly bind to antimonene, while the polluted gas adsorbates (NH ₃ , SO ₂ , NO, and NO ₂ ) show stronger affinity toward antimonene with considerable adsorption energies and elevated charge transfers. Considering the susceptibility of the electronic properties of antimonene induced by the adsorbed molecules, we suggest that single-layered antimonene could be an eligible sensing material for polluted gases detection.

Ferromagnetic character and biocompatible properties have become key factors for developing next-generation spintronic devices and show potential in biomedical applications. Unfortunately, the Mn-containing monolayer is not biocompatible though it has been extensively studied, and the Cr-containing monolayer is not environmental friendly, although these monolayers are ferromagnetic. Herein, we systematically investigated new types of 2D ferromagnetic monolayers Nb₃X₈ (X = Cl, Br or I) by means of first principles calculations together with mean field approximation based on the classical Heisenberg model. The small cleavage energy and high in-plane stiffness have been calculated to evaluate the feasibility of exfoliating the monolayers from their layered bulk phase. Spin-polarized calculations together with self-consistently determined Hubbard U were utilized to assess a strong correlation energy, which demonstrated that Nb₃X₈ (X = Cl, Br or I) monolayers are ferromagnetic. The calculated Curie temperatures for Nb₃Cl₈, Nb₃Br₈ and Nb₃I₈ were 31, 56 and 87 K, respectively, which may be increased by external strain, or electron or hole doping. Moreover, the Nb₃X₈ (X = Cl, Br or I) monolayers exhibited strong visible and infrared light absorption. The biocompatibility, ferromagnetism and considerable visible and infrared light absorption render the Nb₃X₈ (X = Cl, Br or I) monolayers with great potential application in next-generation biocompatible spintronic and optoelectronic devices.

Two-dimensional (2D) ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices. Yet, 2D materials with intrinsic ferromagnetism are scarce. Hereby, high-throughput first-principles simulations are performed to screen 2D materials that present a non-magnetic to a ferromagnetic transition upon hole doping. A global evolutionary search is subsequently performed to identify alternative possible atomic structures of the eligible candidates, and 122 materials exhibiting a hole-doping induced ferromagnetism are identified. Their energetic and dynamic stability, as well as magnetic properties under hole doping are investigated systematically. Half of these 2D materials are metal halides, followed by chalcogenides, oxides, and nitrides, some of them having predicted Curie temperatures above 300 K. The exchange interactions responsible for the ferromagnetic order are also discussed. This work not only provides theoretical insights into hole-doped 2D ferromagnetic materials, but also enriches the family of 2D magnetic materials for possible spintronic applications.